2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid

C12H14BrNO3S — CID 113455592

IUPAC2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-9-1-2-10(14-6-9)7-18(17)8-12(3-4-12)5-11(15)16/h1-2,6H,3-5,7-8H2,(H,15,16)
InChIKeyJZTCDOVXNVUXTO-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.35
Rot. Bonds6

About 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid

2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 113455592) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
PubChem CID113455592
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-9-1-2-10(14-6-9)7-18(17)8-12(3-4-12)5-11(15)16/h1-2,6H,3-5,7-8H2,(H,15,16)
InChIKeyJZTCDOVXNVUXTO-UHFFFAOYSA-N
XLogP2.35
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid (CID 113455592) is 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)Cc2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is JZTCDOVXNVUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-9-1-2-10(14-6-9)7-18(17)8-12(3-4-12)5-11(15)16/h1-2,6H,3-5,7-8H2,(H,15,16).
What are the key properties of 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 332.22 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 113455592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).